2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone

C13H13BrN4O3 — CID 103098855

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C
InChIInChI=1S/C13H13BrN4O3/c1-7-4-9(3)10(5-8(7)2)11(19)6-17-12(14)15-13(16-17)18(20)21/h4-5H,6H2,1-3H3
InChIKeyORZOQDOJFIOHAT-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.76
Rot. Bonds4

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 103098855) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID103098855
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C
InChIInChI=1S/C13H13BrN4O3/c1-7-4-9(3)10(5-8(7)2)11(19)6-17-12(14)15-13(16-17)18(20)21/h4-5H,6H2,1-3H3
InChIKeyORZOQDOJFIOHAT-UHFFFAOYSA-N
XLogP2.76
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 103098830
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone (CID 103098855) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)Cn2nc([N+](=O)[O-])nc2Br)cc1C.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is ORZOQDOJFIOHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-7-4-9(3)10(5-8(7)2)11(19)6-17-12(14)15-13(16-17)18(20)21/h4-5H,6H2,1-3H3.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 353.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 103098855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).